24941249 -OEChem-10051720533D 55 58 0 1 0 0 0 0 0999 V2000 3.7555 -4.7020 1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 2.3413 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -0.8286 -1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 3.6536 0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 1.4742 -0.8057 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -5.0577 -1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2497 1.8357 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 2.9130 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.0802 -1.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6750 1.6278 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 3.9977 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 0.5575 -0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 0.4560 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 -0.4406 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 0.2721 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -1.2034 -0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 2.7085 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8514 -1.8901 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 2.2709 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -2.3155 -2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2192 5.3934 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.2024 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 1.5581 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -2.7862 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4968 -0.7769 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5798 -1.7429 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 -0.8900 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.8561 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -4.2625 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6458 -1.4296 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7696 -0.2438 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -0.2885 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3799 -1.6136 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -0.2421 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 3.4921 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 -2.0983 1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -2.1469 1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 3.3235 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 -3.2100 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 -2.5121 -2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8961 -2.1836 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 5.4450 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 6.0265 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 5.8192 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 -0.3422 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0214 2.0579 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -2.6135 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -2.5423 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -0.3561 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5552 -2.1034 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2691 -0.5585 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -2.2804 2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2210 -1.5188 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 -4.6711 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 -6.0686 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 11 2 0 0 0 0 5 13 2 0 0 0 0 5 17 1 0 0 0 0 6 29 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 19 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 34 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 29 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > DB06963 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZFGCLYUGFRNYFE-INIZCTEOSA-N/SDF?record_type=3d > [H][C@@](C)(NC1=CC2=C(C=N1)C(C)=NN2C1=CC=CC(CCC(N)=O)=C1)C1=CC=CC=C1 > InChI=1S/C24H25N5O/c1-16(19-8-4-3-5-9-19)27-24-14-22-21(15-26-24)17(2)28-29(22)20-10-6-7-18(13-20)11-12-23(25)30/h3-10,13-16H,11-12H2,1-2H3,(H2,25,30)(H,26,27)/t16-/m0/s1 > ZFGCLYUGFRNYFE-INIZCTEOSA-N > C24H25N5O > 399.4882 > 399.205910447 > 4 > 55 > 0.12047299887976465 > 45.196333646513395 > 1 > 2 > 0 > 1 > 3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide > 4.20 > 3.475298084666668 > -4.94 > 1 > 0 > 4 > 0 > 18.61588563793567 > 15.965167894306187 > 6.136658448614348 > 85.83000000000001 > 120.4515 > 7 > 1 > 4.62e-03 g/l > biotin > 0 $$$$